bis((3-aminophenyl)boronic acid); sulfuric acid

• ChemBase ID: 32770
• Molecular Formular: C12H18B2N2O8S
• Molecular Mass: 371.96692
• Monoisotopic Mass: 372.09699735
• SMILES: c1(cc(ccc1)N)B(O)O.c1(cc(ccc1)N)B(O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cccc(c1)B(O)O.Nc1cccc(c1)B(O)O
• InChI: InChI=1S/2C6H8BNO2.H2O4S/c2*8-6-3-1-2-5(4-6)7(9)10;1-5(2,3)4/h2*1-4,9-10H,8H2;(H2,1,2,3,4)
• InChIKey: UKTAURVTSWDIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((3-aminophenyl)boronic acid); sulfuric acid
• IUPAC Traditional name: bis(M-aminophenylboronic acid); sulfuric acid
• Synonyms: (3-aminophenyl)-boronic acid sulfate (2:1); (3-Aminophenyl)boric acid hemisulfate; (m-Aminophenyl)boronic acid hemisulfate; Bis[3-dihydroxyboranyl)benzenaminium] sulfate; 3-Aminobenzeneboronic acid hemisulfate salt; 3-Aminophenylboronic acid hemisulfate salt; 3-Aminophenylboronic acid hemisulfate; 3-Aminobenzeneboronic acid hemisulfate; (3-Aminophenyl)boronic acid sulfate (2:1); 3-Aminophenylboronic acid hemisulphate; 3-Aminobenzeneboronic acid hemisulphate; 4-Aminophenylboronic Acid Hemisulfate; m-AMINOPHENYLBORONIC ACID; 间氨基苯硼酸 半硫酸盐; 3-氨基苯硼酸 半硫酸盐

Database IDs

• CAS Number: 66472-86-4
• EC Number: 266-376-5
• MDL Number: MFCD00013111
• Beilstein Number: 8094151
• PubChem SID: 24846261; 24891184; 160996077
• PubChem CID: 16211139

CALCULATED PROPERTIES

• Acid pKa: 8.787966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.85456467
• LogD (pH = 7.4): 0.8392484
• Log P: 0.8566
• Molar Refractivity: 35.3039 cm^3
• Polarizability: 14.672286 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; ≥300 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; ≥97.0% (T); 98%; 98+%
• Impurities: ≤8% water
• Linear Formula: H2NC6H4B(OH)2 · 0.5H2SO4

DETAILS

MP Biomedicals - 02154762

Hemisulfate Salt

Sigma Aldrich - A71751

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 09198

Other Notes
Intermediate for the preparation of polymers or macromolecules containing a phenyl (dihydroxyboryl) function1; Use of dihydroxyboryl cellulose for the chromatography of catechols2

REFERENCES

• Has been used in the preparation of polymers containing the benzeneboronate function for use in chromatography: J. Chromat., 176, 239 (1979).